Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 130, Issue 2-3, Pages 455-462Publisher
SPRINGER
DOI: 10.1007/s00214-011-1023-8
Keywords
Mercury; Hg; High pressure; Solid state; Structure; Density functional theory
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Funding
- Royal Society of New Zealand [MAU0703]
- Alexander von Humboldt Foundation (Bonn)
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We provide a consistent treatment of the known solid-state phases of mercury to high pressure to determine the phase changes at 0 K by using the local density approximation (LDA). We obtain good agreement with experimental measurements demonstrating that LDA performs well in the repulsive region of the inter-atomic interaction. The known alpha-, beta-, gamma-, and delta-phases of mercury differ energetically by no more than 0.04 eV and therefore provide a challenge to future high accuracy calculations using either wavefunction or density functional-based approximations.
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